HB6
概要
表記: | 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide |
組成式: | C33 H38 N5 O11 P S2 |
電荷: | 0 |
化学式量: | 775.785 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.7 | 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C33H38N5O11PS2/c1-4-48-50(42,49-5-2)22-33(41)36-23-10-14-25(15-11-23)51(43,44)37(20-31(34)39)29-18-19-30(28-9-7-6-8-27(28)29)38(21-32(35)40)52(45,46)26-16-12-24(47-3)13-17-26/h6-19H,4-5,20-22H2,1-3H3,(H2,34,39)(H2,35,40)(H,36,41) |
InChIKey | InChI | 1.03 | NQQGETZCYZQFPL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](=O)(CC(=O)Nc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24)OCC |
SMILES | CACTVS | 3.385 | CCO[P](=O)(CC(=O)Nc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24)OCC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC)OCC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC)OCC |